Chemoinformaics analysis of Neurosporene
Molecular Weight | 538.904 | nRot | 17 |
Heavy Atom Molecular Weight | 480.44 | nRig | 20 |
Exact Molecular Weight | 538.454 | nRing | 0 |
Solubility: LogS | -2.08 | nHRing | 0 |
Solubility: LogP | 1.111 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 105.474 |
nHD | 0 | BPOL | 58.186 |
QED | 0.355 |
Synth | 5.158 |
Natural Product Likeliness | 3.485 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.683 |
CACO-2 | -4.949 |
MDCK | 0.0000152 |
BBB | 0.334 |
PPB | 0.464222 |
VDSS | 1.3 |
FU | 0.261311 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.608 |
CYP2c9-inh | 0.421 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.26 |
CYP3a4-sub | 0.276 |
CL | 12.217 |
T12 | 0.204 |
hERG | 0.008 |
Ames | 0.05 |
ROA | 0.649 |
SkinSen | 0.289 |
Carcinogencity | 0.126 |
EI | 0.095 |
Respiratory | 0.856 |
NR-Aromatase | 0.714 |
Antiviral | No |
Prediction | 0.622696 |